2-[(1S)-2-[(1S)-1-hydroxy-1-phenylethyl]imino-1-pyridin-3-ylcyclohexyl]ethanethioamide

C21H25N3OS — CID 57111639

IUPAC2-[(1S)-2-[(1S)-1-hydroxy-1-phenylethyl]imino-1-pyridin-3-ylcyclohexyl]ethanethioamide
SMILESC[C@@](O)(N=C1CCCC[C@]1(CC(N)=S)c1cccnc1)c1ccccc1
InChIInChI=1S/C21H25N3OS/c1-20(25,16-8-3-2-4-9-16)24-18-11-5-6-12-21(18,14-19(22)26)17-10-7-13-23-15-17/h2-4,7-10,13,15,25H,5-6,11-12,14H2,1H3,(H2,22,26)/t20-,21-/m0/s1
InChIKeyLAGNFJZAONWAJJ-SFTDATJTSA-N
MW367.52 g/mol
LogP3.88
Rot. Bonds5

About 2-[(1S)-2-[(1S)-1-hydroxy-1-phenylethyl]imino-1-pyridin-3-ylcyclohexyl]ethanethioamide

2-[(1S)-2-[(1S)-1-hydroxy-1-phenylethyl]imino-1-pyridin-3-ylcyclohexyl]ethanethioamide (PubChem CID 57111639) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 2-[(1S)-2-[(1S)-1-hydroxy-1-phenylethyl]imino-1-pyridin-3-ylcyclohexyl]ethanethioamide.

Molecular Properties

Compound Name2-[(1S)-2-[(1S)-1-hydroxy-1-phenylethyl]imino-1-pyridin-3-ylcyclohexyl]ethanethioamide
PubChem CID57111639
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name2-[(1S)-2-[(1S)-1-hydroxy-1-phenylethyl]imino-1-pyridin-3-ylcyclohexyl]ethanethioamide
SMILESC[C@@](O)(N=C1CCCC[C@]1(CC(N)=S)c1cccnc1)c1ccccc1
InChIInChI=1S/C21H25N3OS/c1-20(25,16-8-3-2-4-9-16)24-18-11-5-6-12-21(18,14-19(22)26)17-10-7-13-23-15-17/h2-4,7-10,13,15,25H,5-6,11-12,14H2,1H3,(H2,22,26)/t20-,21-/m0/s1
InChIKeyLAGNFJZAONWAJJ-SFTDATJTSA-N
XLogP3.88
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-phenoxyethylidene)-1-pyridin-3-ylcyclohexyl]propane-1,2-dithione
CID 54110171
(2E)-2-(2-hydroxyethylidene)-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 10039138
2-pyridin-3-ylthiane-2-carbothioamide
CID 19894701
(2Z)-2-[2-(dimethylamino)ethoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 19876108
N-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methoxyimino]-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 54302302
ethane;3-(1-methylcyclobutyl)pyridine
CID 142353863
2-[(4-cyanophenyl)methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 54373216
3-(aminomethyl)-3-pyridin-3-ylpyrrolidin-2-one
CID 83530805
(2Z)-2-[[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]methoxyimino]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 19876069
1-methyl-2-pyridin-3-ylpyrrolidine-2-carboxamide
CID 56964987
3-amino-2-pyridin-3-ylbutan-2-ol
CID 82414167
3-(1-ethyl-2-methylpyrrolidin-2-yl)pyridine
CID 176918775

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-[(1S)-1-hydroxy-1-phenylethyl]imino-1-pyridin-3-ylcyclohexyl]ethanethioamide?
The IUPAC name of 2-[(1S)-2-[(1S)-1-hydroxy-1-phenylethyl]imino-1-pyridin-3-ylcyclohexyl]ethanethioamide (CID 57111639) is 2-[(1S)-2-[(1S)-1-hydroxy-1-phenylethyl]imino-1-pyridin-3-ylcyclohexyl]ethanethioamide.
What is the SMILES notation for 2-[(1S)-2-[(1S)-1-hydroxy-1-phenylethyl]imino-1-pyridin-3-ylcyclohexyl]ethanethioamide?
The canonical SMILES for 2-[(1S)-2-[(1S)-1-hydroxy-1-phenylethyl]imino-1-pyridin-3-ylcyclohexyl]ethanethioamide is C[C@@](O)(N=C1CCCC[C@]1(CC(N)=S)c1cccnc1)c1ccccc1.
What is the InChIKey of 2-[(1S)-2-[(1S)-1-hydroxy-1-phenylethyl]imino-1-pyridin-3-ylcyclohexyl]ethanethioamide?
The InChIKey is LAGNFJZAONWAJJ-SFTDATJTSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-20(25,16-8-3-2-4-9-16)24-18-11-5-6-12-21(18,14-19(22)26)17-10-7-13-23-15-17/h2-4,7-10,13,15,25H,5-6,11-12,14H2,1H3,(H2,22,26)/t20-,21-/m0/s1.
What are the key properties of 2-[(1S)-2-[(1S)-1-hydroxy-1-phenylethyl]imino-1-pyridin-3-ylcyclohexyl]ethanethioamide?
2-[(1S)-2-[(1S)-1-hydroxy-1-phenylethyl]imino-1-pyridin-3-ylcyclohexyl]ethanethioamide has a molecular weight of 367.52 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-[(1S)-1-hydroxy-1-phenylethyl]imino-1-pyridin-3-ylcyclohexyl]ethanethioamide is sourced from PubChem (CID 57111639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).